R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare
{"title":"DFT Study of Structural, Elastic, Electronic, and Thermodynamic Properties of Compounds Cs2TiCl6 and Cs2TiBr6","authors":"R. Ksouri, R. Maizi, A.-G. Boudjahem, N. Cheghib, I. Djaghout, M. Derdare","doi":"10.1134/s0036023624601223","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>We investigate the electronic, structural, elastic, and thermodynamic properties of Cs<sub>2</sub>TiX<sub>6</sub> (X = Cl and Br) using DFT calculations. The generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work to investigate the properties of the above compounds. The calculated lattice parameters of these compounds are in good agreement with the experimental data. The elastic constants obtained confirm the mechanical stability of Cs<sub>2</sub>TiX<sub>6</sub> compounds. The calculated Pugh’s and Poisson’s ratios revealed that the Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub> compounds are brittle materials. The band gaps of Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub> compounds are, respectively, 2.27 and 1.45 eV. The thermodynamic properties of these compounds have also been investigated, and the thermodynamic parameters such as heat capacity (<i>C</i><sub><i>V</i></sub>) and the thermal expansion (α) were calculated. The obtained values of <i>C</i><sub><i>V</i></sub> were found to be 125 and 224 J mol<sup>–1</sup> K<sup>–1</sup> for Cs<sub>2</sub>TiCl<sub>6</sub> and Cs<sub>2</sub>TiBr<sub>6</sub>, respectively. Debye temperatures for the studied compounds were also computed and discussed.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"6 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0036023624601223","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
We investigate the electronic, structural, elastic, and thermodynamic properties of Cs2TiX6 (X = Cl and Br) using DFT calculations. The generalized gradient approximation in the Perdew–Burke–Ernzerhof (PBE) form is used in this work to investigate the properties of the above compounds. The calculated lattice parameters of these compounds are in good agreement with the experimental data. The elastic constants obtained confirm the mechanical stability of Cs2TiX6 compounds. The calculated Pugh’s and Poisson’s ratios revealed that the Cs2TiCl6 and Cs2TiBr6 compounds are brittle materials. The band gaps of Cs2TiCl6 and Cs2TiBr6 compounds are, respectively, 2.27 and 1.45 eV. The thermodynamic properties of these compounds have also been investigated, and the thermodynamic parameters such as heat capacity (CV) and the thermal expansion (α) were calculated. The obtained values of CV were found to be 125 and 224 J mol–1 K–1 for Cs2TiCl6 and Cs2TiBr6, respectively. Debye temperatures for the studied compounds were also computed and discussed.
期刊介绍：
Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.
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